5IEJ

Solution structure of the BeF3-activated conformation of SdrG from Pseudomonas melonis Fr1

SOLUTION NMR

NMR Experiment
Experiment	Type	Sample Contents	Solvent	Ionic Strength	pH	Pressure	Temperature (K)	Spectrometer
1	1D H	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE III 500
2	3D HNCACB	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE III 500
3	3D CBCA(CO)NH	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE III 500
4	3D HNCO	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE III 500
5	3D H(CCO)NH	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE III 500
6	3D C(CO)NH	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE III 500
9	3D 1H-15N NOESY	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 900
8	3D 1H-13C NOESY aliphatic	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 900
7	3D 1H-13C NOESY aromatic	1 mM [U-99% 13C; U-99% 15N] BeF3-activated conformation of SdrG, 10 mM sodium phosphate, 50 mM sodium chloride, 5 mM beryllium Chloride, 30 mM sodium fluoride, 10 mM magnesium chloride	90% H2O/10% D2O	105 mM	6.5	AMBIENT Pa	293	Bruker AVANCE 900

NMR Spectrometer Information
Spectrometer	Manufacturer	Model	Field Strength
1	Bruker	AVANCE III	500
2	Bruker	AVANCE	900

NMR Refinement
Method	Details	Software
simulated annealing		Amber

NMR Ensemble Information
Conformer Selection Criteria	structures with the lowest energy
Conformers Calculated Total Number	30
Conformers Submitted Total Number	20
Representative Model	1 (lowest energy)

Computation: NMR Software
#	Classification	Version	Software Name	Author
1	collection	TopSpin	3.96	Bruker Biospin
2	data analysis	CARA	3.96	Keller and Wuthrich
3	structure calculation	CYANA		Guntert, Mumenthaler and Wuthrich
4	refinement	Amber		Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.